[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C21H20FN5O3 — CID 9483558

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20FN5O3/c22-18-3-1-2-4-19(18)25-9-11-26(12-10-25)20(28)13-30-21(29)16-5-7-17(8-6-16)27-15-23-14-24-27/h1-8,14-15H,9-13H2
InChIKeyNRFGQXVVHNKVOH-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.91
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 9483558) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID9483558
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H20FN5O3/c22-18-3-1-2-4-19(18)25-9-11-26(12-10-25)20(28)13-30-21(29)16-5-7-17(8-6-16)27-15-23-14-24-27/h1-8,14-15H,9-13H2
InChIKeyNRFGQXVVHNKVOH-UHFFFAOYSA-N
XLogP1.91
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 34650637
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926041
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 7990649
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490408
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 9483558) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is NRFGQXVVHNKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-18-3-1-2-4-19(18)25-9-11-26(12-10-25)20(28)13-30-21(29)16-5-7-17(8-6-16)27-15-23-14-24-27/h1-8,14-15H,9-13H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 409.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 9483558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).